pith:DVLRP5ZA
ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
ToolMol pairs an LLM agent with RDKit tools inside a genetic algorithm to generate drug ligands that show stronger predicted binding than earlier methods.
arxiv:2605.12784 v2 · 2026-05-12 · cs.LG · cs.NE · q-bio.QM
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Claims
ToolMol achieves state-of-the-art performance on multi-objective property optimization tasks, discovering drug-like and synthesizable ligands that have >10% stronger predicted binding affinity compared to existing methods, evaluated on three protein targets. ToolMol ligands additionally achieve state-of-the-art results in gold-standard Absolute Binding Free Energy scores, gaining over existing methods by over 35%.
The assumption that the agentic LLM operator, when equipped with the RDKit toolbox, can consistently execute precise and unbiased ligand modifications that genuinely improve multi-objective fitness without introducing selection biases or invalid structures that undermine the genetic algorithm's search.
ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.
References
Receipt and verification
| First computed | 2026-05-18T03:09:13.082995Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
1d5717f7208d8ee1c8c27d6c9d18d83bd93538042b7f2d81c2a46d6412419fc3
Aliases
· · · · ·Agent API
Verify this Pith Number yourself
curl -sH 'Accept: application/ld+json' https://pith.science/pith/DVLRP5ZARWHODSGCPVWJ2GGYHP \
| jq -c '.canonical_record' \
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# expect: 1d5717f7208d8ee1c8c27d6c9d18d83bd93538042b7f2d81c2a46d6412419fc3
Canonical record JSON
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